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5-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-3,4-dihydropyrimidin-4-one
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ChemBase ID:
340634
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Molecular Formular:
C19H26N6O2
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Molecular Mass:
370.44874
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Monoisotopic Mass:
370.2117241
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SMILES and InChIs
SMILES:
C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1c(=O)[nH]cnc1)CC2
Canonical SMILES:
CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cnc[nH]c1=O)nc[nH]2)C
InChI:
InChI=1S/C19H26N6O2/c1-13(2)10-25-6-3-15-16(22-12-21-15)19(25)4-7-24(8-5-19)18(27)14-9-20-11-23-17(14)26/h9,11-13H,3-8,10H2,1-2H3,(H,21,22)(H,20,23,26)
InChIKey:
BXGFQMDNYXWTOF-UHFFFAOYSA-N
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Cite this record
CBID:340634 http://www.chembase.cn/molecule-340634.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-3,4-dihydropyrimidin-4-one
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IUPAC Traditional name
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5-{[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-3H-pyrimidin-4-one
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Synonyms
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5-[(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyrimidin-4(3H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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9.220336
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-2.99277
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LogD (pH = 7.4)
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-1.4289674
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Log P
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-0.69912636
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Molar Refractivity
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102.1269 cm3
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Polarizability
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38.796757 Å3
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Polar Surface Area
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93.69 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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-0.69
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LOG S
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-2.62
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Polar Surface Area
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97.98 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent